(2-butyl-6-phenylphenyl) thiocyanate

C17H17NS — CID 141095139

IUPAC(2-butyl-6-phenylphenyl) thiocyanate
SMILESCCCCc1cccc(-c2ccccc2)c1SC#N
InChIInChI=1S/C17H17NS/c1-2-3-8-15-11-7-12-16(17(15)19-13-18)14-9-5-4-6-10-14/h4-7,9-12H,2-3,8H2,1H3
InChIKeyXOVBRRLUCHTQBV-UHFFFAOYSA-N
MW267.40 g/mol
LogP5.27
Rot. Bonds5

About (2-butyl-6-phenylphenyl) thiocyanate

(2-butyl-6-phenylphenyl) thiocyanate (PubChem CID 141095139) has the molecular formula C17H17NS and a molecular weight of 267.40 g/mol. Its IUPAC name is (2-butyl-6-phenylphenyl) thiocyanate.

Molecular Properties

Compound Name(2-butyl-6-phenylphenyl) thiocyanate
PubChem CID141095139
Molecular FormulaC17H17NS
Molecular Weight267.40 g/mol
Exact Mass267.11
IUPAC Name(2-butyl-6-phenylphenyl) thiocyanate
SMILESCCCCc1cccc(-c2ccccc2)c1SC#N
InChIInChI=1S/C17H17NS/c1-2-3-8-15-11-7-12-16(17(15)19-13-18)14-9-5-4-6-10-14/h4-7,9-12H,2-3,8H2,1H3
InChIKeyXOVBRRLUCHTQBV-UHFFFAOYSA-N
XLogP5.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.40
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-phenylbenzene;chlorosilane
CID 157433440
formonitrile;1-pentyl-2-phenylbenzene
CID 67877805
gold;1-pentyl-2-phenylbenzene
CID 174945702
1,3-dibutyl-2-phenylbenzene
CID 15421912
1-butyl-2-phenylbenzene;dihydroxy(oxo)phosphanium
CID 174532098
1-hexyl-2,3-diphenylbenzene
CID 54065322
1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene
CID 101034679
1-butyl-2-(4-methylphenyl)benzene
CID 58626581
1,2-diethyl-3-phenylbenzene;oxalonitrile
CID 174716651
4-(2-pentylphenyl)benzonitrile
CID 69050973
1-butyl-2-(3-butylphenyl)benzene
CID 142022154
1-butyl-2-(3-methylphenyl)benzene
CID 174352877

Frequently Asked Questions

What is the IUPAC name of (2-butyl-6-phenylphenyl) thiocyanate?
The IUPAC name of (2-butyl-6-phenylphenyl) thiocyanate (CID 141095139) is (2-butyl-6-phenylphenyl) thiocyanate.
What is the SMILES notation for (2-butyl-6-phenylphenyl) thiocyanate?
The canonical SMILES for (2-butyl-6-phenylphenyl) thiocyanate is CCCCc1cccc(-c2ccccc2)c1SC#N.
What is the InChIKey of (2-butyl-6-phenylphenyl) thiocyanate?
The InChIKey is XOVBRRLUCHTQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS/c1-2-3-8-15-11-7-12-16(17(15)19-13-18)14-9-5-4-6-10-14/h4-7,9-12H,2-3,8H2,1H3.
What are the key properties of (2-butyl-6-phenylphenyl) thiocyanate?
(2-butyl-6-phenylphenyl) thiocyanate has a molecular weight of 267.40 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-6-phenylphenyl) thiocyanate is sourced from PubChem (CID 141095139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).